DFT+U search for the energy minimum among eight collinear and noncollinear magnetic structures of GdB4

Abstract

We have studied eight collinear and noncollinear magnetic orientations of GdB4 using the GGA+U method, without and with spin-orbit coupling, for values of U−J between 0 and 6. For U−J=6, the value which had been found to yield the correct Gd lattice constants, we obtain GdB4 lattice constants within 0.26% of experiment. We find that the magnetization lies in plane but is collinear, in disagreement with the most recent experimental determination.

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http://journals.aps.org.sci-hub.cc/prb/abstract/10.1103/PhysRevB.78.094424